Details

Autor(en) / Beteiligte

• Li, Xiaosong
• Frisch, Michael J

Titel

Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method

Ist Teil von

• Journal of chemical theory and computation, 2006-05, Vol.2 (3), p.835-839

Ort / Verlag

United States: American Chemical Society

Erscheinungsjahr

2006

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• A geometry optimization method using an energy-represented direct inversion in the iterative subspace algorithm, GEDIIS, is introduced and compared with another DIIS formulation (controlled GDIIS) and the quasi-Newton rational function optimization (RFO) method. A hybrid technique that uses different methods at various stages of convergence is presented. A set of test molecules is optimized using the hybrid, GEDIIS, controlled GDIIS, and RFO methods. The hybrid method presented in this paper results in smooth, well-behaved optimization processes. The optimization speed is the fastest among the methods considered.